NovoMag Database

Material:

MnFeCoGe

ID:

MMD-3521

Explore database:

Compounds with the same formula: MnFeCoGe (1 entry found)

Compounds with the same elements: Mn-Fe-Co-Ge (1 entry found)

Space group:

Crystal system	cubic
Space group number	216
Hermann-Mauguin	F-43m
Hall	F -4 2 3
Point group	-43m

Structure data:

Normalized formula	MnFeCoGe
The number of formula units per unit cell	4
The total number of atoms per unit cell	16
The number of inequivalent sites per unit cell	4
Structure search	MP

Lattice parameters:

a (Å)	5.7194
b (Å)	5.7194
c (Å)	5.7194
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	187.089
Density (g/cm³)	8.604

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-162.3 meV/atom
Formation energy above hull

Phase diagram:

Phase diagram is not available for this entry.

Related structures:

Compounds with the same formula: MnFeCoGe	1 entry found
Compounds with the same elements: Mn-Fe-Co-Ge	1 entry found
Ternary compounds in Mn-Fe-Co system	No entries found
Ternary compounds in Mn-Fe-Ge system	4 entries found
Ternary compounds in Mn-Co-Ge system	7 entries found
Ternary compounds in Fe-Co-Ge system	5 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	16.10 μ_B/cell
Averaged magnetic moment	1.01 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.00 T (= 795.8 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^d-a	-0.00 MJ/m³ (= -0.00 meV/cell)
Magnetic easy axis	<111>
Magnetic hardness parameter, κ	0.02

Atomic positions (fractional coordinates) and site-specific magnetic data:

index	species	w	x	y	z	m (μ_B)	E^soc₁₀₀ (meV)	E^soc₀₀₁ (meV)
1	Mn	4b	0.000000	0.000000	0.500000	2.66	.	.
2	Mn	4b	0.000000	0.500000	0.000000	2.66	.	.
3	Mn	4b	0.500000	0.000000	0.000000	2.66	.	.
4	Mn	4b	0.500000	0.500000	0.500000	2.66	.	.
5	Fe	4c	0.750000	0.250000	0.750000	0.54	.	.
6	Fe	4c	0.750000	0.750000	0.250000	0.54	.	.
7	Fe	4c	0.250000	0.250000	0.250000	0.54	.	.
8	Fe	4c	0.250000	0.750000	0.750000	0.54	.	.
9	Co	4d	0.750000	0.750000	0.750000	0.86	.	.
10	Co	4d	0.750000	0.250000	0.250000	0.86	.	.
11	Co	4d	0.250000	0.750000	0.250000	0.86	.	.
12	Co	4d	0.250000	0.250000	0.750000	0.86	.	.
13	Ge	4a	0.000000	0.000000	0.000000	-0.03	.	.
14	Ge	4a	0.000000	0.500000	0.500000	-0.03	.	.
15	Ge	4a	0.500000	0.000000	0.500000	-0.03	.	.
16	Ge	4a	0.500000	0.500000	0.000000	-0.03	.	.

w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
E^soc_{100 (001)}: Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual E^soc values are temporarily not available while we perform maintenance.)

Terms and conditions

Site-resolved magnetic moments:

Pair-wise magnetic data:

site i			site j			distance (Å)	J_ij (meV)
1	Mn	4b	2	Mn	4b	4.04	.
1	Mn	4b	3	Mn	4b	4.04	.
1	Mn	4b	4	Mn	4b	4.04	.
1	Mn	4b	5	Fe	4c	2.48	.
1	Mn	4b	6	Fe	4c	2.48	.
1	Mn	4b	7	Fe	4c	2.48	.
1	Mn	4b	8	Fe	4c	2.48	.
1	Mn	4b	9	Co	4d	2.48	.
1	Mn	4b	10	Co	4d	2.48	.
1	Mn	4b	11	Co	4d	2.48	.
1	Mn	4b	12	Co	4d	2.48	.
1	Mn	4b	13	Ge	4a	2.86	.
1	Mn	4b	14	Ge	4a	2.86	.
1	Mn	4b	15	Ge	4a	2.86	.
1	Mn	4b	16	Ge	4a	4.95	.
2	Mn	4b	3	Mn	4b	4.04	.
2	Mn	4b	4	Mn	4b	4.04	.
2	Mn	4b	5	Fe	4c	2.48	.
2	Mn	4b	6	Fe	4c	2.48	.
2	Mn	4b	7	Fe	4c	2.48	.
2	Mn	4b	8	Fe	4c	2.48	.
2	Mn	4b	9	Co	4d	2.48	.
2	Mn	4b	10	Co	4d	2.48	.
2	Mn	4b	11	Co	4d	2.48	.
2	Mn	4b	12	Co	4d	2.48	.
2	Mn	4b	13	Ge	4a	2.86	.
2	Mn	4b	14	Ge	4a	2.86	.
2	Mn	4b	15	Ge	4a	4.95	.
2	Mn	4b	16	Ge	4a	2.86	.
3	Mn	4b	4	Mn	4b	4.04	.
3	Mn	4b	5	Fe	4c	2.48	.
3	Mn	4b	6	Fe	4c	2.48	.
3	Mn	4b	7	Fe	4c	2.48	.
3	Mn	4b	8	Fe	4c	2.48	.
3	Mn	4b	9	Co	4d	2.48	.
3	Mn	4b	10	Co	4d	2.48	.
3	Mn	4b	11	Co	4d	2.48	.
3	Mn	4b	12	Co	4d	2.48	.
3	Mn	4b	13	Ge	4a	2.86	.
3	Mn	4b	14	Ge	4a	4.95	.
3	Mn	4b	15	Ge	4a	2.86	.
3	Mn	4b	16	Ge	4a	2.86	.
4	Mn	4b	5	Fe	4c	2.48	.
4	Mn	4b	6	Fe	4c	2.48	.
4	Mn	4b	7	Fe	4c	2.48	.
4	Mn	4b	8	Fe	4c	2.48	.
4	Mn	4b	9	Co	4d	2.48	.
4	Mn	4b	10	Co	4d	2.48	.
4	Mn	4b	11	Co	4d	2.48	.
4	Mn	4b	12	Co	4d	2.48	.
4	Mn	4b	13	Ge	4a	4.95	.
4	Mn	4b	14	Ge	4a	2.86	.
4	Mn	4b	15	Ge	4a	2.86	.
4	Mn	4b	16	Ge	4a	2.86	.
5	Fe	4c	6	Fe	4c	4.04	.
5	Fe	4c	7	Fe	4c	4.04	.
5	Fe	4c	8	Fe	4c	4.04	.
5	Fe	4c	9	Co	4d	2.86	.
5	Fe	4c	10	Co	4d	2.86	.
5	Fe	4c	11	Co	4d	4.95	.
5	Fe	4c	12	Co	4d	2.86	.
5	Fe	4c	13	Ge	4a	2.48	.
5	Fe	4c	14	Ge	4a	2.48	.
5	Fe	4c	15	Ge	4a	2.48	.
5	Fe	4c	16	Ge	4a	2.48	.
6	Fe	4c	7	Fe	4c	4.04	.
6	Fe	4c	8	Fe	4c	4.04	.
6	Fe	4c	9	Co	4d	2.86	.
6	Fe	4c	10	Co	4d	2.86	.
6	Fe	4c	11	Co	4d	2.86	.
6	Fe	4c	12	Co	4d	4.95	.
6	Fe	4c	13	Ge	4a	2.48	.
6	Fe	4c	14	Ge	4a	2.48	.
6	Fe	4c	15	Ge	4a	2.48	.
6	Fe	4c	16	Ge	4a	2.48	.
7	Fe	4c	8	Fe	4c	4.04	.
7	Fe	4c	9	Co	4d	4.95	.
7	Fe	4c	10	Co	4d	2.86	.
7	Fe	4c	11	Co	4d	2.86	.
7	Fe	4c	12	Co	4d	2.86	.
7	Fe	4c	13	Ge	4a	2.48	.
7	Fe	4c	14	Ge	4a	2.48	.
7	Fe	4c	15	Ge	4a	2.48	.
7	Fe	4c	16	Ge	4a	2.48	.
8	Fe	4c	9	Co	4d	2.86	.
8	Fe	4c	10	Co	4d	4.95	.
8	Fe	4c	11	Co	4d	2.86	.
8	Fe	4c	12	Co	4d	2.86	.
8	Fe	4c	13	Ge	4a	2.48	.
8	Fe	4c	14	Ge	4a	2.48	.
8	Fe	4c	15	Ge	4a	2.48	.
8	Fe	4c	16	Ge	4a	2.48	.
9	Co	4d	10	Co	4d	4.04	.
9	Co	4d	11	Co	4d	4.04	.
9	Co	4d	12	Co	4d	4.04	.
9	Co	4d	13	Ge	4a	2.48	.
9	Co	4d	14	Ge	4a	2.48	.
9	Co	4d	15	Ge	4a	2.48	.
9	Co	4d	16	Ge	4a	2.48	.
10	Co	4d	11	Co	4d	4.04	.
10	Co	4d	12	Co	4d	4.04	.
10	Co	4d	13	Ge	4a	2.48	.
10	Co	4d	14	Ge	4a	2.48	.
10	Co	4d	15	Ge	4a	2.48	.
10	Co	4d	16	Ge	4a	2.48	.
11	Co	4d	12	Co	4d	4.04	.
11	Co	4d	13	Ge	4a	2.48	.
11	Co	4d	14	Ge	4a	2.48	.
11	Co	4d	15	Ge	4a	2.48	.
11	Co	4d	16	Ge	4a	2.48	.
12	Co	4d	13	Ge	4a	2.48	.
12	Co	4d	14	Ge	4a	2.48	.
12	Co	4d	15	Ge	4a	2.48	.
12	Co	4d	16	Ge	4a	2.48	.
13	Ge	4a	14	Ge	4a	4.04	.
13	Ge	4a	15	Ge	4a	4.04	.
13	Ge	4a	16	Ge	4a	4.04	.
14	Ge	4a	15	Ge	4a	4.04	.
14	Ge	4a	16	Ge	4a	4.04	.
15	Ge	4a	16	Ge	4a	4.04	.

J_ij: magnetic exchange parameter between site i and j (Individual J_ij values are temporarily not available while we perform maintenance.)

Terms and conditions

Pair-resolved magnetic exchange parameters:

Individual exchange parameters:

Methods:

DFT calculations

exchange-correlation energy functional: GGA-PBE
pseudopotential type: PAW
cutoff energy: 65.0 Ry
k-point grid: (kx, ky, kz) = (10, 10, 10) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

MnFeCoGe

ID:

MMD-3521

Explore database:

Compounds with the same formula: MnFeCoGe (1 entry found)

Compounds with the same elements: Mn-Fe-Co-Ge (1 entry found)

Space group:

Crystal system

cubic

Space group number

216

Hermann-Mauguin

F-43m

Hall

F -4 2 3

Point group

-43m

Structure data:

Normalized formula

MnFeCoGe

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

5.7194

b (Å)

5.7194

c (Å)

5.7194

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

187.089

Density (g/cm3)

8.604

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-162.3 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: MnFeCoGe

1 entry found

Compounds with the same elements: Mn-Fe-Co-Ge

1 entry found

Ternary compounds in Mn-Fe-Co system

No entries found

Ternary compounds in Mn-Fe-Ge system

4 entries found

Ternary compounds in Mn-Co-Ge system

7 entries found

Ternary compounds in Fe-Co-Ge system

5 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

16.10 μB/cell

Averaged magnetic moment

1.01 μB/atom

Magnetic polarization, Js = μ0Ms

1.00 T (= 795.8 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Kd-a

-0.00 MJ/m3 (= -0.00 meV/cell)

Magnetic easy axis

<111>

Magnetic hardness parameter, κ

Volume (Å³)

Density (g/cm³)

16.10 μ_B/cell

1.01 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.00 T (= 795.8 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^d-a

-0.00 MJ/m³ (= -0.00 meV/cell)